REMARK Name = BDB053248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.938 -1.163 0.145 0.00 0.00 -0.047 A ATOM 2 C LIG 1 -0.286 -1.165 0.826 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -1.482 -0.920 0.145 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.477 -0.664 -1.232 0.00 0.00 -0.047 A ATOM 5 C LIG 1 -0.249 -0.620 -1.903 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.945 -0.873 -1.224 0.00 0.00 +0.004 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.772 -0.471 -1.985 0.00 0.00 +0.035 C BRANCH 7 8 ATOM 8 C LIG 1 -3.056 -1.590 -3.001 0.00 0.00 +0.005 C BRANCH 8 9 ATOM 9 C LIG 1 -3.335 -2.960 -2.366 0.00 0.00 +0.000 C BRANCH 9 10 ATOM 10 C LIG 1 -4.757 -3.121 -1.817 0.00 0.00 +0.002 C BRANCH 10 11 ATOM 11 C LIG 1 -5.775 -3.382 -2.932 0.00 0.00 +0.023 C BRANCH 11 12 ATOM 12 C LIG 1 -7.171 -3.699 -2.397 0.00 0.00 +0.145 C BRANCH 12 13 ATOM 13 N LIG 1 -7.870 -2.553 -1.859 0.00 0.00 -0.251 N ATOM 14 N LIG 1 -8.245 -2.523 -0.572 0.00 0.00 -0.065 NA ATOM 15 N LIG 1 -9.033 -1.469 -0.414 0.00 0.00 -0.132 NA ATOM 16 C LIG 1 -9.119 -0.799 -1.608 0.00 0.00 +0.107 A ATOM 17 C LIG 1 -8.367 -1.486 -2.544 0.00 0.00 +0.135 A BRANCH 16 18 ATOM 18 C LIG 1 -10.007 0.385 -1.834 0.00 0.00 +0.155 C BRANCH 18 19 ATOM 19 C LIG 1 -9.860 1.485 -0.802 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -10.738 2.588 -0.883 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -10.635 3.671 -0.008 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -9.633 3.691 0.956 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -8.743 2.628 1.047 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -8.848 1.542 0.171 0.00 0.00 +0.006 A ENDBRANCH 18 19 BRANCH 18 25 ATOM 25 N LIG 1 -11.354 -0.093 -2.119 0.00 0.00 -0.301 N ATOM 26 H LIG 1 -11.455 -0.483 -3.048 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 -12.283 -0.670 -1.307 0.00 0.00 +0.234 C ATOM 28 O LIG 1 -13.034 -1.492 -1.849 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 -12.416 -0.300 0.185 0.00 0.00 +0.162 C ATOM 30 N LIG 1 -13.834 -0.394 0.581 0.00 0.00 -0.285 N ATOM 31 C LIG 1 -14.030 -1.308 1.703 0.00 0.00 +0.077 C ATOM 32 C LIG 1 -14.568 -2.680 1.276 0.00 0.00 +0.022 C ATOM 33 C LIG 1 -16.044 -2.705 0.864 0.00 0.00 +0.002 C ATOM 34 C LIG 1 -16.325 -2.050 -0.487 0.00 0.00 +0.002 C ATOM 35 C LIG 1 -16.922 -0.645 -0.418 0.00 0.00 +0.032 C ATOM 36 C LIG 1 -16.221 0.363 0.491 0.00 0.00 +0.159 C ATOM 37 C LIG 1 -12.623 -1.421 2.298 0.00 0.00 +0.025 C ATOM 38 C LIG 1 -14.736 0.538 0.111 0.00 0.00 +0.237 C ATOM 39 O LIG 1 -14.388 1.456 -0.643 0.00 0.00 -0.274 OA ATOM 40 C LIG 1 -11.703 -1.298 1.092 0.00 0.00 +0.034 C BRANCH 36 41 ATOM 41 N LIG 1 -16.852 1.676 0.316 0.00 0.00 -0.303 N ATOM 42 H LIG 1 -16.575 2.154 -0.537 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 -17.186 2.472 1.390 0.00 0.00 +0.230 C ATOM 44 O LIG 1 -17.165 2.077 2.555 0.00 0.00 -0.274 OA BRANCH 43 45 ATOM 45 C LIG 1 -17.604 3.907 0.997 0.00 0.00 +0.137 C ATOM 46 C LIG 1 -16.354 4.751 0.778 0.00 0.00 +0.034 C BRANCH 45 47 ATOM 47 N LIG 1 -18.425 4.525 2.061 0.00 0.00 -0.309 NA ATOM 48 H LIG 1 -18.001 4.262 2.958 0.00 0.00 +0.122 HD ATOM 49 C LIG 1 -19.793 4.016 2.043 0.00 0.00 +0.101 C ENDBRANCH 45 47 ENDBRANCH 43 45 ENDBRANCH 36 41 ENDBRANCH 27 29 ENDBRANCH 18 25 ENDBRANCH 16 18 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 50 ATOM 50 C LIG 1 2.216 -1.520 0.862 0.00 0.00 +0.035 C BRANCH 50 51 ATOM 51 C LIG 1 2.771 -0.428 1.781 0.00 0.00 +0.005 C BRANCH 51 52 ATOM 52 C LIG 1 3.360 0.805 1.084 0.00 0.00 +0.000 C BRANCH 52 53 ATOM 53 C LIG 1 4.838 0.695 0.675 0.00 0.00 +0.002 C BRANCH 53 54 ATOM 54 C LIG 1 5.100 -0.138 -0.584 0.00 0.00 +0.023 C BRANCH 54 55 ATOM 55 C LIG 1 5.644 -1.540 -0.296 0.00 0.00 +0.145 C BRANCH 55 59 ATOM 56 C LIG 1 9.216 -1.765 -0.187 0.00 0.00 +0.107 A ATOM 57 N LIG 1 8.852 -1.776 1.144 0.00 0.00 -0.132 NA ATOM 58 N LIG 1 7.534 -1.659 1.218 0.00 0.00 -0.065 NA ATOM 59 N LIG 1 7.068 -1.566 -0.038 0.00 0.00 -0.251 N ATOM 60 C LIG 1 8.077 -1.610 -0.952 0.00 0.00 +0.135 A BRANCH 56 61 ATOM 61 C LIG 1 10.649 -1.912 -0.605 0.00 0.00 +0.155 C BRANCH 61 62 ATOM 62 C LIG 1 10.785 -3.300 -1.212 0.00 0.00 -0.021 A ATOM 63 C LIG 1 11.390 -3.437 -2.474 0.00 0.00 +0.006 A ATOM 64 C LIG 1 11.540 -4.693 -3.065 0.00 0.00 +0.000 A ATOM 65 C LIG 1 11.092 -5.833 -2.402 0.00 0.00 +0.000 A ATOM 66 C LIG 1 10.502 -5.720 -1.146 0.00 0.00 +0.000 A ATOM 67 C LIG 1 10.361 -4.465 -0.548 0.00 0.00 +0.006 A ENDBRANCH 61 62 BRANCH 61 69 ATOM 68 C LIG 1 12.804 -1.307 0.416 0.00 0.00 +0.234 C ATOM 69 N LIG 1 11.507 -1.742 0.545 0.00 0.00 -0.301 N ATOM 70 H LIG 1 11.051 -1.767 1.447 0.00 0.00 +0.150 HD ATOM 71 O LIG 1 13.351 -1.183 -0.679 0.00 0.00 -0.274 OA BRANCH 68 82 ATOM 72 C LIG 1 15.897 0.981 -0.081 0.00 0.00 +0.159 C ATOM 73 C LIG 1 14.720 0.836 0.906 0.00 0.00 +0.237 C ATOM 74 O LIG 1 13.717 1.552 0.873 0.00 0.00 -0.274 OA ATOM 75 N LIG 1 14.803 -0.330 1.696 0.00 0.00 -0.285 N ATOM 76 C LIG 1 15.131 -0.064 3.094 0.00 0.00 +0.077 C ATOM 77 C LIG 1 13.783 0.272 3.746 0.00 0.00 +0.025 C ATOM 78 C LIG 1 12.745 -0.468 2.900 0.00 0.00 +0.034 C ATOM 79 C LIG 1 16.200 0.992 3.387 0.00 0.00 +0.022 C ATOM 80 C LIG 1 17.597 0.597 2.912 0.00 0.00 +0.002 C ATOM 81 C LIG 1 18.000 1.103 1.528 0.00 0.00 +0.002 C ATOM 82 C LIG 1 13.549 -1.095 1.757 0.00 0.00 +0.162 C ATOM 83 C LIG 1 17.281 0.464 0.343 0.00 0.00 +0.032 C BRANCH 72 85 ATOM 84 C LIG 1 16.039 3.493 -0.146 0.00 0.00 +0.230 C ATOM 85 N LIG 1 15.904 2.273 -0.770 0.00 0.00 -0.303 N ATOM 86 H LIG 1 15.491 2.274 -1.694 0.00 0.00 +0.149 HD ATOM 87 O LIG 1 16.199 3.624 1.065 0.00 0.00 -0.274 OA BRANCH 84 88 ATOM 88 C LIG 1 15.895 4.713 -1.097 0.00 0.00 +0.137 C ATOM 89 C LIG 1 16.898 4.641 -2.247 0.00 0.00 +0.034 C BRANCH 88 91 ATOM 90 C LIG 1 15.292 7.049 -0.781 0.00 0.00 +0.101 C ATOM 91 N LIG 1 16.141 5.955 -0.330 0.00 0.00 -0.309 NA ATOM 92 H LIG 1 15.929 5.748 0.655 0.00 0.00 +0.122 HD ENDBRANCH 88 91 ENDBRANCH 84 88 ENDBRANCH 72 85 ENDBRANCH 68 82 ENDBRANCH 61 69 ENDBRANCH 56 61 ENDBRANCH 55 59 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 28